3-[(4S,6S,8S)-5-(cyclopropylmethyl)-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile

C28H33N2+ — CID 58894169

IUPAC3-[(4S,6S,8S)-5-(cyclopropylmethyl)-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile
SMILESC[N+]1(CC2CC2)[C@H]2CCC23C[C@@H](CC(C#N)(c2ccccc2)c2ccccc2)C[C@@H]31
InChIInChI=1S/C28H33N2/c1-30(19-21-12-13-21)25-14-15-27(25)17-22(16-26(27)30)18-28(20-29,23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-11,21-22,25-26H,12-19H2,1H3/q+1/t22-,25-,26-,27?,30?/m0/s1
InChIKeyABQBWOXKYLMVJL-QDPYTBCNSA-N
MW397.59 g/mol
LogP5.68
Rot. Bonds6

About 3-[(4S,6S,8S)-5-(cyclopropylmethyl)-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile

3-[(4S,6S,8S)-5-(cyclopropylmethyl)-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile (PubChem CID 58894169) has the molecular formula C28H33N2+ and a molecular weight of 397.59 g/mol. Its IUPAC name is 3-[(4S,6S,8S)-5-(cyclopropylmethyl)-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile.

Molecular Properties

Compound Name3-[(4S,6S,8S)-5-(cyclopropylmethyl)-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile
PubChem CID58894169
Molecular FormulaC28H33N2+
Molecular Weight397.59 g/mol
Exact Mass397.26
IUPAC Name3-[(4S,6S,8S)-5-(cyclopropylmethyl)-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile
SMILESC[N+]1(CC2CC2)[C@H]2CCC23C[C@@H](CC(C#N)(c2ccccc2)c2ccccc2)C[C@@H]31
InChIInChI=1S/C28H33N2/c1-30(19-21-12-13-21)25-14-15-27(25)17-22(16-26(27)30)18-28(20-29,23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-11,21-22,25-26H,12-19H2,1H3/q+1/t22-,25-,26-,27?,30?/m0/s1
InChIKeyABQBWOXKYLMVJL-QDPYTBCNSA-N
XLogP5.68
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.59
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S,6S,8S)-5-(cyclopropylmethyl)-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile?
The IUPAC name of 3-[(4S,6S,8S)-5-(cyclopropylmethyl)-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile (CID 58894169) is 3-[(4S,6S,8S)-5-(cyclopropylmethyl)-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile.
What is the SMILES notation for 3-[(4S,6S,8S)-5-(cyclopropylmethyl)-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile?
The canonical SMILES for 3-[(4S,6S,8S)-5-(cyclopropylmethyl)-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile is C[N+]1(CC2CC2)[C@H]2CCC23C[C@@H](CC(C#N)(c2ccccc2)c2ccccc2)C[C@@H]31.
What is the InChIKey of 3-[(4S,6S,8S)-5-(cyclopropylmethyl)-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile?
The InChIKey is ABQBWOXKYLMVJL-QDPYTBCNSA-N. The full InChI is InChI=1S/C28H33N2/c1-30(19-21-12-13-21)25-14-15-27(25)17-22(16-26(27)30)18-28(20-29,23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-11,21-22,25-26H,12-19H2,1H3/q+1/t22-,25-,26-,27?,30?/m0/s1.
What are the key properties of 3-[(4S,6S,8S)-5-(cyclopropylmethyl)-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile?
3-[(4S,6S,8S)-5-(cyclopropylmethyl)-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile has a molecular weight of 397.59 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,6S,8S)-5-(cyclopropylmethyl)-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile is sourced from PubChem (CID 58894169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).